Basic information
- CAS
6627-91-4- Standard SMILES
N#CCc1ccccc1C(=O)O- InChIKey
AGXBHBJDSLZGAP-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767846
Names & identifiers
- Preferred name
- 2-(Cyanomethyl)benzoic acid
- IUPAC
- 2-(cyanomethyl)benzoic acid
- English name
- 2-(Cyanomethyl)benzoic acid
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
2-(Cyanomethyl)benzoic acidBenzoic acid, 2-(cyanomethyl)-A8BQ5UK4Y4NSC-60255DTXSID50216472NSC 60255RefChem:84646DTXCID50138963229-602-3AGXBHBJDSLZGAP-UHFFFAOYSA-N6627-91-4o-Carboxyphenylacetonitrile
Show more names
Brn 0472769Einecs 229-602-32-(cyanomethyl)benzoatealpha-cyano-o-toluicacid2-(cyanomethyl)-benzoicacio-Toluic acid, alpha-cyano-2-(Cyanomethyl)benzoicacid97%
MFCD00020293o-cyanomethylbenzoic acid2-CARBOXYPHENYLACETONITRILENSC6316302-(Cyanomethyl)benzoicacid2-(Cyanomethyl)-benzoic acid2-cyanomethylbenzoic acid2-cyanomethyl-benzoic acid
Database identifiers
- CAS
6627-91-4- PubChem CID
- 81114
- DTXSID
DTXSID50216472- UNII
- A8BQ5UK4Y4
- EC Number
- 229-602-3
- Nikkaji
- J144.605C
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 126 °C · 126 °C
- Boiling point
- 348.8 · 348.8±17.0 °C(Predicted)
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 3.66 · 3.66±0.36(Predicted)
- InChI
- 1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)
- InChIKey
- AGXBHBJDSLZGAP-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1CC#N
- CAS DataBase Reference
- 6627 · 6627-91-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 BQ5UK4Y4 · A8BQ5UK4Y4
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HS Code
- 2916399090 · 2916399090
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2-(Cyanomethyl)benzoic Acid react with substituted to synthesize 1-Aryl-2H-isoquinolin-3-ones. Also, it is used in the synthesis of 6-(3-Aminophenyl)-3-(phenylamino)isoquinolin-1(2H)-one which is an inhibitor of the dual-specificity phosphatase Cdc25B.
Uses2-(Cyanomethyl)benzoic Acid react with substituted to synthesize 1-Aryl-2H-isoquinolin-3-ones. Also, it is used in the synthesis of 6-(3-Aminophenyl)-3-(phenylamino)isoquinolin-1(2H)-one which is an inhibitor of the dual-specificity phosphatase Cdc25B.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers24 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西科贝莱药物研发有限公司13119135307 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
上海相辉医药科技有限公司[email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Aladdin Scientific[email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
上海藜筠生物科技有限公司13119135307
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
苏州道澜生物医药科技有限公司13771737464 · [email protected]
Related reactions
10 records
Compound notes
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